4-(furan-2-carbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 191007
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCOC)O)C(=O)c1occc1
• Canonical SMILES: COCCN1C(c2cccc(c2)O)C(=C(C1=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C18H17NO6/c1-24-9-7-19-15(11-4-2-5-12(20)10-11)14(17(22)18(19)23)16(21)13-6-3-8-25-13/h2-6,8,10,15,20,22H,7,9H2,1H3
• InChIKey: BTVHMVLPZJNJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-(furan-2-carbonyl)-3-hydroxy-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164246917
• PubChem CID: 2917899

CALCULATED PROPERTIES

• Acid pKa: 6.2331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8887137
• LogD (pH = 7.4): -0.23523277
• Log P: 0.962379
• Molar Refractivity: 89.5757 cm^3
• Polarizability: 33.80763 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds